1-[(2S)-3-(4-cyanophenyl)-2-[(3-methylimidazol-4-yl)methylamino]propanoyl]-5-naphthalen-1-yl-3,6-dihydro-2H-pyridine-4-carbonitrile

C31H28N6O — CID 23647735

IUPAC1-[(2S)-3-(4-cyanophenyl)-2-[(3-methylimidazol-4-yl)methylamino]propanoyl]-5-naphthalen-1-yl-3,6-dihydro-2H-pyridine-4-carbonitrile
SMILESCn1cncc1CN[C@@H](Cc1ccc(C#N)cc1)C(=O)N1CCC(C#N)=C(c2cccc3ccccc23)C1
InChIInChI=1S/C31H28N6O/c1-36-21-34-18-26(36)19-35-30(15-22-9-11-23(16-32)12-10-22)31(38)37-14-13-25(17-33)29(20-37)28-8-4-6-24-5-2-3-7-27(24)28/h2-12,18,21,30,35H,13-15,19-20H2,1H3/t30-/m0/s1
InChIKeyBJWQPVDYERJHJK-PMERELPUSA-N
MW500.61 g/mol
LogP4.36
Rot. Bonds7

About 1-[(2S)-3-(4-cyanophenyl)-2-[(3-methylimidazol-4-yl)methylamino]propanoyl]-5-naphthalen-1-yl-3,6-dihydro-2H-pyridine-4-carbonitrile

1-[(2S)-3-(4-cyanophenyl)-2-[(3-methylimidazol-4-yl)methylamino]propanoyl]-5-naphthalen-1-yl-3,6-dihydro-2H-pyridine-4-carbonitrile (PubChem CID 23647735) has the molecular formula C31H28N6O and a molecular weight of 500.61 g/mol. Its IUPAC name is 1-[(2S)-3-(4-cyanophenyl)-2-[(3-methylimidazol-4-yl)methylamino]propanoyl]-5-naphthalen-1-yl-3,6-dihydro-2H-pyridine-4-carbonitrile.

Molecular Properties

Compound Name1-[(2S)-3-(4-cyanophenyl)-2-[(3-methylimidazol-4-yl)methylamino]propanoyl]-5-naphthalen-1-yl-3,6-dihydro-2H-pyridine-4-carbonitrile
PubChem CID23647735
Molecular FormulaC31H28N6O
Molecular Weight500.61 g/mol
Exact Mass500.23
IUPAC Name1-[(2S)-3-(4-cyanophenyl)-2-[(3-methylimidazol-4-yl)methylamino]propanoyl]-5-naphthalen-1-yl-3,6-dihydro-2H-pyridine-4-carbonitrile
SMILESCn1cncc1CN[C@@H](Cc1ccc(C#N)cc1)C(=O)N1CCC(C#N)=C(c2cccc3ccccc23)C1
InChIInChI=1S/C31H28N6O/c1-36-21-34-18-26(36)19-35-30(15-22-9-11-23(16-32)12-10-22)31(38)37-14-13-25(17-33)29(20-37)28-8-4-6-24-5-2-3-7-27(24)28/h2-12,18,21,30,35H,13-15,19-20H2,1H3/t30-/m0/s1
InChIKeyBJWQPVDYERJHJK-PMERELPUSA-N
XLogP4.36
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.61
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Ipamorelin
CID 9831659
1-[(2R)-2-{[(4-cyanophenyl)methyl](methyl)amino}-3-(1-methyl-1H-imidazol-5-yl)propanoyl]-5-(naphthalen-1-yl)-1,2,3,6-tetrahydropyridine-4-carbonitrile
CID 10369223
1-{2-[3-(4-Cyano-benzyl)-3H-imidazol-4-YL]-acetyl}-5-naphthalen-1-YL-1,2,3,6-tetrahydro-pyridine-4-carbonitrile
CID 4631604
1-[(2R)-2-{[(4-cyanophenyl)methyl]amino}-3-(1-methyl-1H-imidazol-5-yl)propanoyl]-5-(naphthalen-1-yl)-1,2,3,6-tetrahydropyridine-4-carbonitrile
CID 10207204
1-(2-{[(4-cyanophenyl)methyl][(1-methyl-1H-imidazol-5-yl)methyl]amino}acetyl)-5-(naphthalen-1-yl)-1,2,3,6-tetrahydropyridine-4-carbonitrile
CID 23647732
4-((3-(3-(1H-imidazol-1-yl)propyl)-5-methyl-5-(naphthalen-1-yl)-2,4-dioxoimidazolidin-1-yl)methyl)benzonitrile
CID 22466836
3-((3-(3-(1H-imidazol-1-yl)propyl)-5-methyl-5-(naphthalen-1-yl)-2,4-dioxoimidazolidin-1-yl)methyl)benzonitrile
CID 22466895
1-{[(4-Cyano-phenyl)-(3-methyl-3H-imidazol-4-yl)-methyl]-amino}-5-naphthalen-1-yl-1,2,3,6-tetrahydro-pyridine-4-carbonitrile
CID 44277454
1-[(4-Cyano-phenyl)-(3-methyl-3H-imidazol-4-yl)-methyl]-5-naphthalen-1-yl-1,2,3,6-tetrahydro-pyridine-4-carbonitrile
CID 44277534
1-[2-(4-Cyano-benzylamino)-3-(3-methyl-3H-imidazol-4-YL)-propionyl]-5-naphthalen-1-YL-1,2,3,6-tetrahydro-pyridine-4-carbonitrile
CID 5288261
1-(2-{benzyl[(1-methyl-1H-imidazol-5-yl)methyl]amino}acetyl)-5-(naphthalen-1-yl)-1,2,3,6-tetrahydropyridine-4-carbonitrile
CID 23647733
1-[(2R)-3-(4-cyanophenyl)-2-{[(1-methyl-1H-imidazol-5-yl)methyl]amino}propanoyl]-5-(naphthalen-1-yl)-1,2,3,6-tetrahydropyridine-4-carbonitrile
CID 23647734

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-3-(4-cyanophenyl)-2-[(3-methylimidazol-4-yl)methylamino]propanoyl]-5-naphthalen-1-yl-3,6-dihydro-2H-pyridine-4-carbonitrile?
The IUPAC name of 1-[(2S)-3-(4-cyanophenyl)-2-[(3-methylimidazol-4-yl)methylamino]propanoyl]-5-naphthalen-1-yl-3,6-dihydro-2H-pyridine-4-carbonitrile (CID 23647735) is 1-[(2S)-3-(4-cyanophenyl)-2-[(3-methylimidazol-4-yl)methylamino]propanoyl]-5-naphthalen-1-yl-3,6-dihydro-2H-pyridine-4-carbonitrile.
What is the SMILES notation for 1-[(2S)-3-(4-cyanophenyl)-2-[(3-methylimidazol-4-yl)methylamino]propanoyl]-5-naphthalen-1-yl-3,6-dihydro-2H-pyridine-4-carbonitrile?
The canonical SMILES for 1-[(2S)-3-(4-cyanophenyl)-2-[(3-methylimidazol-4-yl)methylamino]propanoyl]-5-naphthalen-1-yl-3,6-dihydro-2H-pyridine-4-carbonitrile is Cn1cncc1CN[C@@H](Cc1ccc(C#N)cc1)C(=O)N1CCC(C#N)=C(c2cccc3ccccc23)C1.
What is the InChIKey of 1-[(2S)-3-(4-cyanophenyl)-2-[(3-methylimidazol-4-yl)methylamino]propanoyl]-5-naphthalen-1-yl-3,6-dihydro-2H-pyridine-4-carbonitrile?
The InChIKey is BJWQPVDYERJHJK-PMERELPUSA-N. The full InChI is InChI=1S/C31H28N6O/c1-36-21-34-18-26(36)19-35-30(15-22-9-11-23(16-32)12-10-22)31(38)37-14-13-25(17-33)29(20-37)28-8-4-6-24-5-2-3-7-27(24)28/h2-12,18,21,30,35H,13-15,19-20H2,1H3/t30-/m0/s1.
What are the key properties of 1-[(2S)-3-(4-cyanophenyl)-2-[(3-methylimidazol-4-yl)methylamino]propanoyl]-5-naphthalen-1-yl-3,6-dihydro-2H-pyridine-4-carbonitrile?
1-[(2S)-3-(4-cyanophenyl)-2-[(3-methylimidazol-4-yl)methylamino]propanoyl]-5-naphthalen-1-yl-3,6-dihydro-2H-pyridine-4-carbonitrile has a molecular weight of 500.61 g/mol, XLogP of 4.36, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-3-(4-cyanophenyl)-2-[(3-methylimidazol-4-yl)methylamino]propanoyl]-5-naphthalen-1-yl-3,6-dihydro-2H-pyridine-4-carbonitrile is sourced from PubChem (CID 23647735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).